4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid

C13H25N3O3 — CID 82688949

IUPAC4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)N1CCCN(C)CC1
InChIInChI=1S/C13H25N3O3/c1-11(4-5-12(17)18)10-14-13(19)16-7-3-6-15(2)8-9-16/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyZWTAIMSUHZFVKI-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.83
Rot. Bonds5

About 4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid

4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid (PubChem CID 82688949) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
PubChem CID82688949
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)N1CCCN(C)CC1
InChIInChI=1S/C13H25N3O3/c1-11(4-5-12(17)18)10-14-13(19)16-7-3-6-15(2)8-9-16/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyZWTAIMSUHZFVKI-UHFFFAOYSA-N
XLogP0.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-5-(piperidine-1-carbonylamino)pentanoic acid
CID 82682716
4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid
CID 82014265
4-methyl-5-[(3-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 82682847
3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61193497
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid
CID 61193503
5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 106670569
5-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 82013036
5-[(4-tert-butylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 82013484
5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]-4-methylpentanoic acid
CID 82013959
4-methyl-5-[(3-propan-2-ylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 113418247
4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]pentanoic acid
CID 106315845
2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 114144558

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid (CID 82688949) is 4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid is CC(CCC(=O)O)CNC(=O)N1CCCN(C)CC1.
What is the InChIKey of 4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid?
The InChIKey is ZWTAIMSUHZFVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-11(4-5-12(17)18)10-14-13(19)16-7-3-6-15(2)8-9-16/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid?
4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 82688949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).